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Dynamics of Lattice Materials by A. Srikantha Phani,Mahmoud I. Hussein Pdf
Provides a comprehensive introduction to the dynamic response of lattice materials, covering the fundamental theory and applications in engineering practice Offers comprehensive treatment of dynamics of lattice materials and periodic materials in general, including phononic crystals and elastic metamaterials Provides an in depth introduction to elastostatics and elastodynamics of lattice materials Covers advanced topics such as damping, nonlinearity, instability, impact and nanoscale systems Introduces contemporary concepts including pentamodes, local resonance and inertial amplification Includes chapters on fast computation and design optimization tools Topics are introduced using simple systems and generalized to more complex structures with a focus on dispersion characteristics
Introduction to Lattice Dynamics by Martin T. Dove Pdf
The vibrations of atoms inside crystals - lattice dynamics - is basic to many fields of study in the solid-state and mineral sciences. This book provides a self-contained text that introduces the subject from a basic level and then takes the reader through applications of the theory.
The reason to perform calculations in material science usually falls into one of two categories: to predict or explain the origin of material properties. This thesis covers first-principle calculations for solids at extreme conditions, from both of the two mentioned categories. I primarily have studied the effects of high-pressure and high-temperature on lattice dynamics, mechanical and electronic properties. To treat the effects of temperature, ab initio molecular dynamics (AIMD) simulations and self-consistent phonon calculations, based on density functional theory, have been utilised. These approaches account for the temperature effects by considering thermally excited supercells as samples of a statistical ensemble. To extract properties from this representation, I have used methods which maps the supercell data to a unit cell representation or fits it to a simple model Hamiltonian. The small displacement method was used to analyse the dynamical stability for nitrides and polymorphs of silica, synthesised at high-pressure in a diamond anvil cell. The nitride compounds consist of a high amount of nitrogen either as chains, forming a porous framework together with transition metal atoms or as dinitrogen molecules, occupying the channels of the framework. The nitrogen chains consist of single- or double-bonded nitrogen atoms, making these compounds highly energetic. Polymorphs of silica can be used to model deep Earth liquids. These new polymorphs, named coesite-IV and coesite-V, consist of four-, five-, and six-oriented silicon. Some of the octahedra of the six-oriented silicon atoms, of these new phases, are sharing faces, which according to Pauling's third rule would make them highly unstable. My phonon calculations indicate these phases to be dynamically stable. Furthermore, my calculations predict higher compressibility for these new phases compared to the competing ones. By modelling silicate melts with coesite-IV and coesite-V, a more complex and compressible structure is expected, affecting the predicted seismic behaviour. I studied Kohn anomalies for body-centered cubic niobium by simulating this material with self-consistent phonon calculations. The electronic structure was studied by using a band unfolding technique, for which I obtained an effective unit cell representation of the electronic structure at elevated temperatures. Temperature primarily smeared the electronic states but did not induce significant shifts of the bands. In parallel, the anharmonicity of this system was studied using the temperature dependent effective potential method. Even close to the melting temperature, this element is remarkably harmonic. The experimentally observed disappearance of the Kohn anomalies with increased temperature is predominantly dependent, according to my calculations, on the temperature-induced smearing of the electronic states. Using stress-strain relations, accurate high-temperature elastic properties were predicted for Ti0.5Al0.5N. The simulations were performed with AIMD. The stresses were fitted using the least-squares method to a linear expression from which the elastic constants were derived. The results were compared with previously performed calculations that employed additional approximations. The results of the symmetry imposed force constant temperature dependent effective potential (SIFC-TDEP) method agrees well with our results. I also compared my results with TiN calculations that employed a similar methodology. My and the SIFC-TDEP results are reporting lower values for the polycrystalline moduli than the calculations for TiN. The data I generated were also used for a machine learned interatomic potential method, where moment tensor potentials were trained and evaluated, using this data. Den här avhandlingen handlar om beräkningar för material. När materialberäkningar utförs är det antingen för att förutsäga eller förklara egenskaper. De beräkningar som jag har gjort i denna avhandling är baserade på fundamentala fysiska lagar. Detta betyder att de är rent baserade på teori, och inte har anpassats efter resultat av experiment. Jag har i mitt arbete använt mig mycket utav en teori som kallas gitter dynamik. Den är definierad för periodiska material, det vill säga att atomerna i dessa material upprepas i periodiska mönster. Vi kan då anta att det finns en jämviktspunkt för alla atomerna, som de vibrerar omkring. Dessa vibrationer kan beskrivas som om atomerna påverkar varandra med fiktiva fjädrar. Genom att beräkna styrkan för dessa fjädrar kan vi beskriva vibrationerna av atomerna. Dessa vibrationer i sin tur är avgörande för materialets egenskaper. För att beskriva ett material vid en specifik temperatur har jag använt mig utav olika metoder för att simulera det. En simulering kan ses som ett “dator experiment”. Problemet är dock hur vi ska mäta egenskaperna i simuleringen. Ju större och mera komplex en simulering är, desto svårare blir det att beräkna egenskaperna av det simulerade materialet. Vi hamnar i en situation likt den vi skulle befinna oss om vi hade gjort ett experiment i verkligheten, och tvingas använda förenklade modeler för att kunna tolka resultatet. Jag har därför använt mig utav metoder för att utvinna vibrationer av atomer, elektrontillstånd eller elastiska egenskaper, specifikt utvecklade för att användas på denna typ utav simuleringar. Mitt arbete har kretsat kring hur dessa egenskaper påverkas av extrema temperaturer och tryck. De beräkningar jag har utfört vid höga tryck har varit för nyupptäckta nitrider och faser av kiseldioxid. Nitriderna är porösa material som innehåller en stor mängd kväve. Det höga kväveinehållet gör så att det lagras en stor mängd kemisk energi i enkel- och dubbelbindningar mellan kväveatomerna. De nya faserna av kiseldioxid har en betydelse för vår förståelse av jordens inre. Deras existens öppnar upp för att det kan finnas mera komplexa och ihoptryckbara flytande material, under jordens nedre mantel, än vad tidigare har varit antaget. Mina beräkningar har bekräftat strukturerna för dessa nyupptäckta material. Vid höga temperaturer har jag studerat för metallen niob hur vibrationerna av atomerna är relaterade till olika elektrontillstånd. För specifika vibrationer ökar frekvensen med ökad temperatur. Detta är något ovanligt eftersom vibrationernas frekvenser vanligtvis brukar minska med ökad temperatur. Mina simulering för denna metal överensstämmer med resultat från experiment. Orsaken till varför visa vibrationers frekvenser ökar kan jag förklara med att elektrontillståndens enskilda energier varierar över tid på grund av den ökade temperaturen. Jag har även använt mig av simuleringar för att beräkna elastiska egenskaper av legeringen Ti0.5Al0.5N. Ti1?xAlxN legeringar används som beläggningar på skärverktyg som används för metall. För att öka effektiviteten av beläggningen, behövs det detaljerad kunskap av dess mekaniska egenskaper för den temperatur som de används vid. Jag beräknade därför så noggrant som möjligt de elastiska egenskaperna för Ti0.5Al0.5N. Dessa beräkningar är avsedda för att användas som en referens för andra beräkningsmässigt billigare metoder. Datan som genererades från mina simuleringar användes även för en sådan metod, baserad på maskininlärning.
The Lattice Dynamics and Statics of Alkali Halide Crystals by J. R. Hardy Pdf
Lattice dynamics is a classic part of solid state physics and the alkali halide crystals are classic materials. Nearly every new technique in many-body theory has first been applied to lattice-dynamical prob lems, and much of our present understanding of the physics of real crystals has its origins in pioneering work, both experimental and theoretical, carried out between 1920 and 1950 on alkali halide systems. The object of the present text is to present a unified coverage of that part of physics where these two areas overlap and to extend this coverage somewhat in order to include not merely the dynamical behavior of alkali halides but also their static behavior. Specifically, we discuss the manner in which these materials respond to the presence of point imperfections. The rationale for this extension is simple: mechanics includes both dynamics and statics and a text which discusses the former should also discuss the latter. Two other unifying themes are also present; the data presented are largely the result of our long collaboration in this area, and the work is a partial history of the impact of digital computers on lattice dynamics, an impact which parallels their impact on the whole of solid state physics. Since this work is largely an account of model calculations, we have stressed the use of the simplest possible model at each level of sophistication and its uniform application to the crystals discussed.
This book describes how the arrangement and movement of atoms in a solid are related to the forces between atoms, and how they affect the behaviour and properties of materials. The book is intended for final year undergraduate students and graduate students in physics and materials science.
Mössbauer Effect in Lattice Dynamics by Yi-Long Chen,De-Ping Yang Pdf
This up-to-date review closes an important gap in the literature by providing a comprehensive description of the Mössbauer effect in lattice dynamics, along with a collection of applications in metals, alloys, amorphous solids, molecular crystals, thin films, and nanocrystals. It is the first to systematically compare Mössbauer spectroscopy using synchrotron radiation to conventional Mössbauer spectroscopy, discussing in detail its advantages and capabilities, backed by the latest theoretical developments and experimental examples. Intended as a self-contained volume that may be used as a complete reference or textbook, it adopts new pedagogical approaches with several non-traditional and refreshing theoretical expositions, while all quantitative relations are derived with the necessary details so as to be easily followed by the reader. Two entire chapters are devoted to the study of the dynamics of impurity atoms in solids, while a thorough description of the Mannheim model as a theoretical method is presented and its predictions compared to experimental results. Finally, an in-depth analysis of absorption of Mössbauer radiation is presented, based on recent research by one of the authors, resulting in an exact expression of fractional absorption, otherwise unavailable in the literature. The whole is supplemented by elaborate appendices containing constants and parameters.
Lattice Dynamical Foundations Of Continuum Theories: Elasticity, Piezoelectricity, Viscoelasticity, Plasticity by Attila Askar Pdf
This book presents a discussion of lattice dynamics for perfect and imperfect lattices and their relation to continuum theories of elasticity, piezoelectricity, viscoelasticity and plasticity. Some of the material is rather classical and close in spirit to solid state physics. A major aim here is to present a coherent theory for the four basic behavior types in the style of continuum mechanics. In each case, emphasis is on an explicit display of the physical mechanisms involved rather than general formalisms. The material is presented in terms of an atomistic picture for the discrete system. The basic ideas are believed to be relevant also at an intermediate scale in the continuum description of media with structure such as granular materials and composites.
Vibration of Periodic Structures by Gautam SenGupta Pdf
Vibration of Periodic Structures introduces the fundamentals of the periodic structure theory. The book shows how knowledge of stop and pass bands can be utilized to develop a method for finding natural frequency distribution in a finite periodic structure. Basic concepts are then extended to wave propagation in infinitely long periodically supported beams and plates and the distribution of natural frequencies of a similar structure of finite length. The method is then extended to vibration of skin-stringer structures and the structural-acoustic properties of a section of an aircraft fuselage.This book is ideal for practicing engineers in various industries involved in the analysis of vibration of structures with periodic properties and prediction of supersonic flutter characteristics of said structures. Shows how the periodic structure theory can be combined with the finite element method to model a section of an airplane fuselage to study its structural-acoustic characteristics Features developing methods for predicting the dynamics of periodic structures in a cost-effective manner Guides the reader in predicting and reducing response of periodically stiffened structures to random excitations
Dynamic Behavior of Materials, Volume 1 by Jamie Kimberley,Leslie Elise Lamberson,Steven Mates Pdf
Dynamic Behavior of Materials, Volume 1 of the Proceedings of the 2018 SEM Annual Conference & Exposition on Experimental and Applied Mechanics, the first volume of eight from the Conference, brings together contributions to this important area of research and engineering. The collection presents early findings and case studies on fundamental and applied aspects of Experimental Mechanics, including papers on: Synchrotron Applications/Advanced Dynamic Imaging Quantitative Visualization of Dynamic Events Novel Experimental Techniques Dynamic Behavior of Geomaterials Dynamic Failure & Fragmentation Dynamic Response of Low Impedance Materials Hybrid Experimental/Computational Studies Shock and Blast Loading Advances in Material Modeling Industrial Applications
Dynamics, Strength of Materials and Durability in Multiscale Mechanics by Francesco dell'Isola,Leonid Igumnov Pdf
This book reviews the mathematical modeling and experimental study of systems involving two or more different length scales. The effects of phenomena occurring at the lower length scales on the behavior at higher scales are of intrinsic scientific interest, but can also be very effectively used to determine the behavior at higher length scales or at the macro-level. Efforts to exploit this micro- and macro-coupling are, naturally, being pursued with regard to every aspect of mechanical phenomena. This book focuses on the changes imposed on the dynamics, strength of materials and durability of mechanical systems by related multiscale phenomena. In particular, it addresses: 1: the impacts of effective dissipation due to kinetic energy trapped at lower scales 2: wave propagation in generalized continua 3: nonlinear phenomena in metamaterials 4: the formalization of more general models to describe the exotic behavior of meta-materials 5: the design and study of microstructures aimed at increasing the toughness and durability of novel materials
Generalized Models and Non-classical Approaches in Complex Materials 1 by Holm Altenbach,Joël Pouget,Martine Rousseau,Bernard Collet,Thomas Michelitsch Pdf
This book is the first of 2 special volumes dedicated to the memory of Gérard Maugin. Including 40 papers that reflect his vast field of scientific activity, the contributions discuss non-standard methods (generalized model) to demonstrate the wide range of subjects that were covered by this exceptional scientific leader. The topics range from micromechanical basics to engineering applications, focusing on new models and applications of well-known models to new problems. They include micro–macro aspects, computational endeavors, options for identifying constitutive equations, and old problems with incorrect or non-satisfying solutions based on the classical continua assumptions.
